N-Boc-N-methyl-aminoethanol - CAS 57561-39-4

Catalog:	BB029751
Product Name:	N-Boc-N-methyl-aminoethanol
CAS:	57561-39-4
Synonyms:	Boc,Me-Glycinol; tert-Butyl (2-hydroxyethyl)(methyl)carbamate; 2-(N-Methyl-N-Boc-amino)ethanol

Technical Data

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Computed Properties

IUPAC Name:	tert-butyl N-(2-hydroxyethyl)-N-methylcarbamate
Description:	A reagent used in the synthesis of the potent anticancer agent HJC0416.
Molecular Weight:	175.23
Molecular Formula:	C8H17NO3
Canonical SMILES:	CC(C)(C)OC(=O)N(C)CCO
InChI:	InChI=1S/C8H17NO3/c1-8(2,3)12-7(11)9(4)5-6-10/h10H,5-6H2,1-4H3
InChI Key:	RFDSJHHLGFFVHD-UHFFFAOYSA-N
Boiling Point:	120-126 °C / 4 mmHg
Density:	1.037 g/cm³
Storage:	Store at 2-8 °C
MDL:	MFCD03425857
LogP:	0.84560

Publication Number	Title	Priority Date
CN-113416172-A	Antiviral compound and preparation method thereof	20201229
WO-2021190727-A1	Compounds and their use in the treatment of bacterial infection	20200324
US-2021315896-A1	Indazole based compounds and associated methods of use	20200321
WO-2021194879-A1	Indazole based compounds and associated methods of use	20200321
WO-2021185291-A1	Proteolysis regulator and method for using same	20200317

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GHS Hazard Statement:	H301 (95%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P310, P321, P330, P405, and P501
Signal Word:	Danger

Complexity:	151
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	175.12084340
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	175.12084340
Rotatable Bond Count:	4
Topological Polar Surface Area:	49.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.4